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Showing Compound Valeraldehyde dibutyl acetal (FDB010440)

Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:28:02 UTC
Primary IDFDB010440
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameValeraldehyde dibutyl acetal
DescriptionValeraldehyde dibutyl acetal belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Valeraldehyde dibutyl acetal is a sweet and nutty tasting compound. Based on a literature review very few articles have been published on Valeraldehyde dibutyl acetal.
CAS Number13112-65-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP4.2ALOGPS
logP4.59ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity65.13 m³·mol⁻¹ChemAxon
Polarizability28.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H28O2
IUPAC name1,1-dibutoxypentane
InChI IdentifierInChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3
InChI KeyLDJYPEMHNQONGS-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(CCCC)OCCCC
Average Molecular Weight216.3602
Monoisotopic Molecular Weight216.20893014
Classification
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSValeraldehyde dibutyl acetal, non-derivatized, GC-MS Spectrumsplash10-0a4l-9200000000-ff04dd88736c97af0a14Spectrum
GC-MSValeraldehyde dibutyl acetal, non-derivatized, GC-MS Spectrumsplash10-0a4l-9200000000-ff04dd88736c97af0a14Spectrum
Predicted GC-MSValeraldehyde dibutyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-6900000000-e7205f7d3cd070bb1a1eSpectrum
Predicted GC-MSValeraldehyde dibutyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSValeraldehyde dibutyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2190000000-20bb7a8e767b65de2e572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-9310000000-ec0009159e5342627e6b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-46bd5e98d2216f8a7f632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1390000000-867a4b35f84ca3c867402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-7920000000-e1855d0262aabdf0e53c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg9-9500000000-67cc4472b82af36ef24b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ku-9410000000-421e92a38fe376ea18012021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9200000000-ed0304ba721da26fd9762021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avl-9200000000-bc76ce1046e725f57d532021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3490000000-e6d800a95c4ebe8c33862021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9830000000-85c6a9f4f1fb5c1b918b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-5900000000-49512db09f22fd18cd822021-09-25View Spectrum
NMRNot Available
ChemSpider ID13621494
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22011445
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32550
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3818
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594031
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference